def Compute_Energy(self, DFT, TB, ed):
#"""This module compute totoal energy using DMFT"""
self.ETOT = 0.0
self.ETOT2 = 0.0
self.EPOT = 0.0
self.EPOT2 = 0.0
self.EDC = 0.0
self.EKIN = 0.0
#self.EKIN0=0.0
DFT.Read_OSZICAR('OSZICAR')
ETOT_imp = 0.0
TrDeltaG = 0.0
for i, ats in enumerate(self.cor_at):
self.EPOT2 += len(ats) * self.TrSigG[i]
#E_KIN2+=len(ats)*DMFT.Ekin[i]
om, Delta = Fileio.Read_complex_multilines('imp.' + str(i) +
'/Delta.inp')
om, G_loc = Fileio.Read_complex_multilines('G_loc.out')
#om2,Gf=Fileio.Read_complex_multilines('imp.'+str(i)+'/Gf.out',1)
#nom_s=min(len(om),len(om2))
for j, orbs in enumerate(self.cor_orb[i]):
TrDeltaG += 2 * len(ats) * len(orbs) * Compute_TrG1G2(
om, Delta[j], G_loc[j], self.T)
#TrDeltaG+=Compute_TrG1G2(om[:nom_s],Delta[j][:nom_s],Gf[j][:nom_s],self.T)
ETOT_imp += len(ats) * (self.Ekin_imp[i] + self.Epot_imp[i] -
self.mu_imp[i] * self.Nd_imp[i])
fiDMFT = open('INFO_KSUM', 'r')
Eline = fiDMFT.readlines()[-1:]
self.EKIN = float(Eline[0].split()[4])
fiDMFT.close()
om, Sig_loc = Fileio.Read_complex_multilines('sig.inp', 5)
om, G_loc = Fileio.Read_complex_multilines('G_loc.out')
#print shape(Sig_loc)
#print shape(G_loc)
idx = -1
for i, ats in enumerate(self.cor_at):
d_orb = TB.TB_orbs[ats[0]]
for j, orbs in enumerate(self.cor_orb[i]):
idx += 1
self.EPOT += len(ats) * len(orbs) * Compute_TrG1G2(
om, Sig_loc[idx], G_loc[idx], self.T)
for orb in orbs:
# spin X2
self.EPOT += 0.5 * len(
ats) * self.Sigoo[i][j] * self.N_latt[i,
d_orb.index(orb)]
VdcNd = 0.0
VdcNd2 = 0.0
VdcNd3 = 0.0
for i, ats in enumerate(self.cor_at):
VdcNd2 += len(ats) * self.Vdc[i] * self.Nd_imp[
i] #*DMFT.Nd_imp[i]**2
VdcNd3 += len(ats) * self.Vdc[i] * self.Nd_latt[i]
VdcNd += len(ats) * self.mu * self.Nd_latt[i]
d_orb = TB.TB_orbs[ats[0]]
for j, orbs in enumerate(self.cor_orb[i]):
for orb in orbs:
VdcNd -= len(ats) * ed[i][j] * self.N_latt[
i, d_orb.index(orb)]
def Print_Gloc(self, print_at, TB):
for at in print_at:
Fileio.Print_complex_multilines(
array([
self.Gloc[i]
for i in range(TB.idx[at][TB.TB_orbs[at][0]],
TB.idx[at][TB.TB_orbs[at][-1]] + 1)
]), self.ommesh, 'G_loc_' + at + '.out')
def Read_Sig(self, TB, nspin):
self.Sig = []
self.Nd_imp = zeros(len(self.cor_at), dtype=float)
self.N_imp = zeros((len(self.cor_at), TB.max_cor_orb), dtype=float)
self.MOM_imp = zeros((len(self.cor_at), TB.max_cor_orb), dtype=float)
self.Epot_imp = []
self.Ekin_imp = []
self.mu_imp = []
self.TrSigG = []
for i, ats in enumerate(self.cor_at):
d_orb = TB.TB_orbs[ats[0]]
fileSig = "imp." + str(i) + "/Sig.out"
if os.path.exists(fileSig):
(
self.ommesh,
Sig_file,
TrS,
Epot,
nf_q,
mom,
Ekin,
imp_mu,
) = Fileio.Read_complex_Data(fileSig)
if len(Sig_file) != nspin * len(self.cor_orb[i]):
print "The number of correated orbital is not same as Sig file column"
exit()
if len(mom) != nspin * len(self.cor_orb[i]):
print "The number of correated orbital is not same as mom list in Sig file"
exit()
# if self.nom>len(ommesh_long): print "nom should be decreased!"; exit()
self.Nd_imp[i] = nf_q
for j, orbs in enumerate(self.cor_orb[i]):
for orb in orbs:
self.N_imp[i, d_orb.index(orb)] = mom[j] / len(orbs)
# self.N_imp[TB.idx[at][orb]]=mom[j]/len(orbs)
if nspin == 2:
self.N_imp[i, d_orb.index(orb)] += mom[
j + len(self.cor_orb[i])
] / len(orbs)
self.MOM_imp[i, d_orb.index(orb)] = (
mom[j] - mom[j + len(self.cor_orb[i])]
) / len(orbs)
for j in range(nspin * len(self.cor_orb[i])):
for iom in range(len(self.ommesh)):
if Sig_file[j, iom].imag > 0:
Sig_file[j, iom] = Sig_file[j, iom].real + 0.0j
self.Sig.append(Sig_file[j])
self.TrSigG.append(TrS)
self.Epot_imp.append(Epot)
self.Ekin_imp.append(Ekin)
self.mu_imp.append(imp_mu)
self.Sig = array(self.Sig)
rank = comm.Get_rank()
name = MPI.Get_processor_name()
print "Hello, World! I am process %d of %d on %s." % (rank, size, name)
HF_iter = open('ITERINFO', 'a')
DM_iter = open('DMINFO', 'a')
if os.path.exists("DMFT_mu.out"):
fi = open('DMFT_mu.out', 'r')
else:
fi = open('DFT_mu.out', 'r')
mu = float(fi.readline().split()[0])
fi.close()
if (os.path.exists('SigMdc.out')):
SigMdc = Fileio.Read_float('SigMdc.out')
else:
print "SigMdc.out is missing"
exit()
if (os.path.exists('SigMdc_dn.out')):
SigMdc_dn = Fileio.Read_float('SigMdc_dn.out')
else:
print "SigMdc_dn.out is missing"
exit()
if (os.path.exists('ksum.input')):
fi = open('ksum.input', 'r')
nspin = int(fi.readline().strip())
ncor_orb = int(fi.readline().strip())
norb = int(fi.readline().strip())
n_tot = float(fi.readline().strip())
emin = -5.0
emax = 5.0
#rom=1000
rom = int(sys.argv[1])
execfile('INPUT.py')
TB = Struct.TBstructure('POSCAR', p['atomnames'], p['orbs'])
cor_at = p['cor_at']
cor_orb = p['cor_orb']
TB.Compute_cor_idx(cor_at, cor_orb)
ommesh = linspace(emin, emax, rom)
Sig_tot = zeros((TB.ncor_orb, rom), dtype=complex)
for i, ats in enumerate(cor_at):
(om, Sig, TrSigmaG, Epot, nf_q,
mom) = Fileio.Read_complex_Data('Sig' + str(i + 1) + '.out')
newSig = zeros((len(Sig), rom), dtype=complex)
for ii in range(len(Sig)):
SigSpline = interpolate.splrep(om, Sig[ii].real, k=1, s=0)
newSig[ii, :] += interpolate.splev(ommesh, SigSpline)
SigSpline = interpolate.splrep(om, Sig[ii].imag, k=1, s=0)
newSig[ii, :] += 1j * interpolate.splev(ommesh, SigSpline)
for at in ats:
for ii, orbs in enumerate(cor_orb[i]):
for orb in orbs:
idx = TB.idx[at][orb]
Sig_tot[idx, :] = copy.deepcopy(
newSig[ii, :]) # non spin polarized
#Sig_tot[idx,:]=copy.deepcopy(newSig[ii+len(cor_orb[i]),:])
Fileio.Print_complex_multilines(Sig_tot, ommesh, 'SigMoo_real.out')
ETOT2_old = 0.0
ETOT = 0.0
ETOT2 = 0.0
CHGDIFF = 0.
CHGDIFF2 = 0.
shutil.copy2('sig.inp', 'sig.inp.0')
for itt in range(p['Niter']):
main_out.write('--- Starting Charge loop ' + str(itt + 1) + now() +
'---')
main_out.write('\n')
main_out.flush()
#if itt<p['Niter']-p['Nforce']: Fileio.Create_INPUT(p,pC,TB,T,noms,'.FALSE.')
#else: Fileio.Create_INPUT(p,pC,TB,T,noms,'.TRUE.')
Fileio.Create_dmft_params(p, pC, N_atoms, atm_idx, sym_idx)
for it in range(p['Nit']):
main_out.write('--- Starting DMFT loop ' + str(it + 1) + now() +
'---')
main_out.write('\n')
main_out.flush()
if itt == 0 and it == 0:
for i, ats in enumerate(cor_at):
if p['nspin'] == 2: pD['para='] = 0
else: pD['para='] = 1
if p['orbs'][0] == 'f': pD['l='] = 3
elif p['orbs'][0] == 'd': pD['l='] = 2
pD['J='] = float(J[i])
pD['Eimp='] = zeros(
def Compute_Delta(self, T, nspin, cor_at, cor_orb, TB, nom, delta=0.0):
##### Store local Green function and local Self energy with equidistant mesh as a list type ##########
ommesh, tot_GLOC = Fileio.Read_complex_multilines("G_loc.out")
ommesh, tot_SIGLOC = Fileio.Read_complex_multilines("SigMoo.out")
SIGMDC = loadtxt("SigMdc.out")
if nspin == 2:
ommesh, tot_GLOC_dn = Fileio.Read_complex_multilines("G_loc_dn.out")
ommesh, tot_SIGLOC_dn = Fileio.Read_complex_multilines("SigMoo_dn.out")
SIGMDC_dn = loadtxt("SigMdc_dn.out")
DMFT_mu = loadtxt("DMFT_mu.out")
tot_ed = loadtxt("Ed.out")
# tot_sig_st=loadtxt('Sig_st.out')
ed = []
GLOC = []
SIGLOC = []
for i, ats in enumerate(cor_at):
GLOC.append([])
SIGLOC.append([])
ed.append([])
# sig_st.append([])
for j, orbs in enumerate(cor_orb[i]):
Gf_avg = zeros(len(ommesh), dtype=complex)
Sig_avg = zeros(len(ommesh), dtype=complex)
ed_avg = 0.0
# sigst_avg=0.0
for at in ats:
for orb in orbs:
idx = TB.idx[at][orb]
Gf_avg += tot_GLOC[idx]
Sig_avg += tot_SIGLOC[idx] + SIGMDC[idx]
ed_avg += tot_ed[idx]
# sigst_avg+=DMFT.Sig_st[i][j]#tot_sig_st[idx]
Gf_avg /= len(ats) * len(orbs)
Sig_avg /= len(ats) * len(orbs) # ;Sig_avg-=sig_st[i]
ed_avg /= len(ats) * len(orbs)
# sigst_avg/=len(ats)*len(orbs)
GLOC[i].append(list(Gf_avg))
SIGLOC[i].append(list(Sig_avg))
ed[i].append(ed_avg)
# sig_st[i].append(sigst_avg)
if nspin == 2:
GLOC_dn = []
SIGLOC_dn = []
for i, ats in enumerate(cor_at):
GLOC_dn.append([])
SIGLOC_dn.append([])
for j, orbs in enumerate(cor_orb[i]):
Gf_avg = zeros(len(ommesh), dtype=complex)
Sig_avg = zeros(len(ommesh), dtype=complex)
for at in ats:
for orb in orbs:
idx = TB.idx[at][orb]
Gf_avg += tot_GLOC_dn[idx]
Sig_avg += tot_SIGLOC_dn[idx] + SIGMDC_dn[idx]
Gf_avg /= len(ats) * len(orbs)
Sig_avg /= len(ats) * len(orbs) # ;Sig_avg-=sig_st[i]
GLOC_dn[i].append(list(Gf_avg))
SIGLOC_dn[i].append(list(Sig_avg))
for i in range(len(GLOC)):
if len(GLOC[i]) > 0:
Delta_s = zeros((nspin * len(GLOC[i]), len(ommesh)), dtype=complex)
for j in range(len(GLOC[i])):
Delta_s[j, :] = (
1j * ommesh
+ DMFT_mu
- ed[i][j]
- array(SIGLOC[i][j])
+ 1j * delta
- 1.0 / array(GLOC[i][j])
)
if nspin == 2:
for j in range(len(GLOC[i])):
Delta_s[j + len(GLOC[i]), :] = (
1j * ommesh
+ DMFT_mu
- ed[i][j]
- array(SIGLOC_dn[i][j])
+ 1j * delta
- 1.0 / array(GLOC_dn[i][j])
)
###### Interpolate Delta ####
ommesh_new = pi * T * (2 * arange(nom) + 1)
Delta = Interpolate(ommesh, Delta_s, ommesh_new, 3)
Fileio.Print_complex_multilines(
Delta, ommesh_new, "Delta" + str(i + 1) + ".inp"
)
return DMFT_mu, ed # ,sig_st
def Mix_Sig_and_Print_sig_inp(self, TB, Nd_qmc, mix_sig, sig_file, nspin):
fi = open(sig_file, "r")
self.nom, self.ncor_orb = map(int, fi.readline()[16:].split())
fi.readline()
fi.readline()
Sigoo_old = eval(fi.readline()[8:])
Vdc_old = eval(fi.readline()[7:])
fi.close()
om, Sig_old = Fileio.Read_complex_multilines(sig_file, 5)
sym_Sigoo = self.Symmetrize_orb(TB, self.Sigoo, nspin)
sym_Sigoo_imp = self.Symmetrize_orb(TB, self.Sigoo_imp, nspin)
sym_Vdc = []
sym_Vdc_imp = []
for i, ats in enumerate(self.cor_at):
for j, orbs in enumerate(self.cor_orb[i]):
sym_Vdc.append(self.Vdc[i])
sym_Vdc_imp.append(self.Vdc_imp[i])
if nspin == 2:
for j, orbs in enumerate(self.cor_orb[i]):
sym_Vdc.append(self.Vdc[i])
sym_Vdc_imp.append(self.Vdc_imp[i])
# print self.Sigoo_imp,sym_Sigoo_imp
# print array(Sigoo_old),sym_Sigoo_imp
if Nd_qmc == 1:
new_Sigoo = array(Sigoo_old) + mix_sig * (
array(sym_Sigoo_imp) - array(Sigoo_old)
)
new_Vdc = array(Vdc_old) + mix_sig * (array(sym_Vdc_imp) - array(Vdc_old))
else:
new_Sigoo = array(Sigoo_old) + mix_sig * (
array(sym_Sigoo) - array(Sigoo_old)
)
new_Vdc = array(Vdc_old) + mix_sig * (array(sym_Vdc) - array(Vdc_old))
# print new_Sigoo,new_Vdc
self.SigMdc = new_Sigoo - new_Vdc
# print self.SigMdc
# print om, self.ommesh
for i in range(len(self.Sig)):
self.Sig[i, :] -= sym_Sigoo_imp[i]
# print self.Sig
if len(om) != len(self.ommesh):
Sig_old = Interpolate(om, Sig_old, self.ommesh, 3)
self.nom = len(self.ommesh)
self.Sig = Sig_old + mix_sig * (self.Sig - Sig_old)
# print self.Sig
# print shape(self.Sig)
header1 = "# nom,ncor_orb= " + str(self.nom) + " " + str(self.ncor_orb)
header2 = "# T= %18.15f" % (self.T) # +str(self.T)
header3 = "# s_oo-Vdc= "
for i in range(self.ncor_orb):
header3 += "%18.15f " % (self.SigMdc[i])
header4 = "# s_oo= " + str(new_Sigoo.tolist())
header5 = "# Vdc= " + str(new_Vdc.tolist())
# print header1
# print header2
# print header3
# print header4
# print header5
Fileio.Print_complex_multilines(
self.Sig,
self.ommesh,
"sig.inp",
[header1, header2, header3, header4, header5],
)
ETOT2_old = 0.0
ETOT = 0.0
ETOT2 = 0.0
CHGDIFF = 0.0
CHGDIFF2 = 0.0
shutil.copy2("sig.inp", "sig.inp.0")
# ----------------------- Starting DFT+DMFT loop -----------------------------
for itt in range(p["Niter"]):
main_out.write("--- Starting charge loop " + str(itt + 1) + now() +
"---")
main_out.write("\n")
main_out.flush()
Fileio.Create_dmft_params(p, pC, N_atoms, atm_idx, sym_idx)
for it in range(p["Nit"]):
main_out.write("--- Starting DMFT loop " + str(it + 1) + now() +
"---")
print("\n----- Starting DMFT loop : %s -----\n" % (str(it + 1)))
main_out.write("\n")
main_out.flush()
if itt == 0 and it == 0:
for i, ats in enumerate(cor_at):
if p["nspin"] == 2:
pD["para="] = 0
else:
pD["para="] = 1
if p["orbs"][0] == "f":
DFT = VASP.VASP_class()
ETOT_old = 0.0
ETOT2_old = 0.0
ETOT = 0.0
ETOT2 = 0.0
CHGDIFF = 0.
CHGDIFF2 = 0.
for itt in range(p['Niter']):
main_out.write('--- Starting Charge loop ' + str(itt + 1) + now() +
'---')
main_out.write('\n')
main_out.flush()
if itt < p['Niter'] - p['Nforce']:
Fileio.Creat_INPUT(p, pC, TB, T_high, noms_high, '.FALSE.')
else:
Fileio.Creat_INPUT(p, pC, TB, T_high, noms_high, '.TRUE.')
if p['Nrelax'] > p['Nforce']:
print "Nrelax should not be larger than Nforce"
exit()
if itt >= p['Niter'] - p['Nrelax']:
TB.Update_POSCAR('POSCAR')
pV['NSW= '] = [3, '# NSW']
pV['POTIM= '] = [0.1, '# NSW']
pV['IBRION= '] = [1, '# IBRION']
pV['ISIF= '] = [2, '# ISIF']
pV['EDIFFG= '] = [-0.01, '# EDIFFG']
CreateINCAR(pV)
if os.path.exists('CHGCAR') and itt == 0:
def interpol(self, emin, emax, rom, broaden, dest_dir, sp=False):
"""
This performs the interpolation of points on the real axis.
"""
print("\nInterpolating points on real axis...")
headerline = 2
om, Sig = Fileio.Read_complex_multilines("./ac/Sig.out", headerline)
s_oo = None
Vdc = None
# The exec() function doesn't work properly on Python3 so I had to use a workaround:
fi = open("./ac/Sig.out", "r")
line1 = fi.readline()
s_oo = re.findall(r"\s*([0-9.+-]*)", line1)
while "" in s_oo:
s_oo.remove("")
line2 = fi.readline()
Vdc = re.findall(r"\s*([0-9.+-]*)", line2)
while "" in Vdc:
Vdc.remove("")
# exec(ar[0])
# m=re.search('#(.*)',line)
# exec(m.group(1).strip())
# s_oo_Vdc=np.array(s_oo)-array(Vdc)
fi.close()
s_oo_Vdc = np.array((np.array(s_oo)).astype(np.float)) - np.array(
(np.array(Vdc)).astype(np.float))
ommesh = np.linspace(emin, emax, rom)
# non spin polarized case
if sp == False:
Sig_tot = np.zeros((len(Sig), rom), dtype=complex)
for i in range(len(Sig)):
SigSpline = interpolate.splrep(om, Sig[i].real, k=1, s=0)
Sig_tot[i, :] += interpolate.splev(ommesh, SigSpline)
SigSpline = interpolate.splrep(om, Sig[i].imag, k=1, s=0)
Sig_tot[i, :] += 1j * interpolate.splev(ommesh, SigSpline)
header1 = "# nom,ncor_orb= " + str(len(ommesh)) + " " + str(
len(Sig_tot))
# header2='# T= %18.15f'%(1.0/pC['beta'][0])#+str(self.T)
header2 = "# T= %18.15f" % (broaden) # +str(self.T)
header3 = "# s_oo-Vdc= "
for i in range(len(s_oo_Vdc)):
header3 += "%18.15f " % (s_oo_Vdc[i])
header4 = "# s_oo= " + str(s_oo)
header5 = "# Vdc= " + str(Vdc)
if dest_dir == "dos":
Fileio.Print_complex_multilines(
Sig_tot,
ommesh,
"./dos/sig.inp_real",
[header1, header2, header3, header4, header5],
)
# create sig.inp_real
if dest_dir == "bands":
Fileio.Print_complex_multilines(
Sig_tot,
ommesh,
"./bands/sig.inp_real",
[header1, header2, header3, header4, header5],
)
# Spin polarized calculation
if sp:
Sig_tot = np.zeros((int(len(Sig) / 2), rom), dtype=complex)
Sig_tot_dn = np.zeros((int(len(Sig) / 2), rom), dtype=complex)
for i in range(int(len(Sig) / 2)):
# spin
SigSpline = interpolate.splrep(om, Sig[i].real, k=1, s=0)
Sig_tot[i, :] += interpolate.splev(ommesh, SigSpline)
SigSpline = interpolate.splrep(om, Sig[i].imag, k=1, s=0)
Sig_tot[i, :] += 1j * interpolate.splev(ommesh, SigSpline)
# spin down
SigSpline = interpolate.splrep(om,
Sig[i + int(len(Sig) / 2)].real,
k=1,
s=0)
Sig_tot_dn[i, :] += interpolate.splev(ommesh, SigSpline)
SigSpline = interpolate.splrep(om,
Sig[i + int(len(Sig) / 2)].imag,
k=1,
s=0)
Sig_tot_dn[i, :] += 1j * interpolate.splev(ommesh, SigSpline)
header1 = "# nom,ncor_orb= " + str(len(ommesh)) + " " + str(
len(Sig_tot))
header2 = "# T= %18.15f" % (broaden)
header3 = "# s_oo-Vdc= "
header3_dn = "# s_oo-Vdc= "
for i in range(int(len(s_oo_Vdc) / 2)):
header3 += "%18.15f " % (s_oo_Vdc[i])
header3_dn += "%18.15f " % (s_oo_Vdc[i +
int(len(s_oo_Vdc) / 2)])
header4 = "# s_oo= " + str(s_oo[0:int(len(s_oo) / 2)])
header4_dn = "# s_oo= " + str(s_oo[int(len(s_oo) / 2):])
header5 = "# Vdc= " + str(Vdc[0:int(len(Vdc) / 2)])
header5_dn = "# Vdc= " + str(Vdc[int(len(Vdc) / 2):])
if dest_dir == "dos":
Fileio.Print_complex_multilines(
Sig_tot,
ommesh,
"./dos/sig.inp_real",
[header1, header2, header3, header4, header5],
)
Fileio.Print_complex_multilines(
Sig_tot_dn,
ommesh,
"./dos/sig.inp_real_dn",
[header1, header2, header3_dn, header4_dn, header5_dn],
)
# create sig.inp_real
if dest_dir == "bands":
Fileio.Print_complex_multilines(
Sig_tot,
ommesh,
"./bands/sig.inp_real",
[header1, header2, header3, header4, header5],
)
Fileio.Print_complex_multilines(
Sig_tot_dn,
ommesh,
"./bands/sig.inp_real_dn",
[header1, header2, header3_dn, header4_dn, header5_dn],
)
print("Interpolation complete.\n")
#!/usr/bin/env python
from scipy import *
import copy, Fileio, re
from scipy import interpolate
if __name__ == '__main__':
emin = -7.0
emax = 3.0
rom = 3000
broaden = 0.03
headerline = 2
om, Sig = Fileio.Read_complex_multilines('Sig.out', headerline)
s_oo = None
Vdc = None
fi = open('Sig.out', 'r')
for i in range(headerline):
line = fi.readline()
m = re.search('#(.*)', line)
exec(m.group(1).strip())
s_oo_Vdc = array(s_oo) - array(Vdc)
ommesh = linspace(emin, emax, rom)
Sig_tot = zeros((len(Sig), rom), dtype=complex)
for i in range(len(Sig)):
SigSpline = interpolate.splrep(om, Sig[i].real, k=1, s=0)
Sig_tot[i, :] += interpolate.splev(ommesh, SigSpline)
SigSpline = interpolate.splrep(om, Sig[i].imag, k=1, s=0)
Sig_tot[i, :] += 1j * interpolate.splev(ommesh, SigSpline)
def Read_Sig(self,TB,nspin):
self.Sigoo=[];SigMoo=[]
self.Nd_imp=zeros(len(self.cor_at),dtype=float)
self.N_imp=zeros((len(self.cor_at),TB.max_cor_orb),dtype=float)
self.MOM_imp=zeros((len(self.cor_at),TB.max_cor_orb),dtype=float)
self.Eimp=[]
for i,ats in enumerate(self.cor_at):
d_orb=TB.TB_orbs[ats[0]]
fileSig='Sig'+str(i+1)+'.out'
if (os.path.exists(fileSig)): # If output file exists, start from previous iteration
(ommesh_long,Sig_file,TrS,Epot,nf_q,mom) = Fileio.Read_complex_Data(fileSig)
if len(Sig_file)!=nspin*len(self.cor_orb[i]): print "The number of correated orbital is not same as Sig file column"; exit()
if len(mom)!=nspin*len(self.cor_orb[i]): print "The number of correated orbital is not same as mom list in Sig file"; exit()
if self.nom>len(ommesh_long): print "nom should be decreased!"; exit()
self.Nd_imp[i]=nf_q
for j,orbs in enumerate(self.cor_orb[i]):
for orb in orbs:
self.N_imp[i,d_orb.index(orb)]=mom[j]/len(orbs)
#self.N_imp[TB.idx[at][orb]]=mom[j]/len(orbs)
if nspin==2:
self.N_imp[i,d_orb.index(orb)]+=mom[j+len(self.cor_orb[i])]/len(orbs)
self.MOM_imp[i,d_orb.index(orb)]=(mom[j]-mom[j+len(self.cor_orb[i])])/len(orbs)
#self.Eimp.append(TrS-0.5*sum([mom[j]*Sig_file[j][-1].real for j in range(len(mom))])); #nf_qmc.append(list(mom))
self.Eimp.append(TrS); #nf_qmc.append(list(mom))
self.Sigoo.append(array(Sig_file[:,-1].real))
for iom in range(len(ommesh_long)):
Sig_file[:,iom]-=self.Sigoo[i]
for ii in range(nspin*len(self.cor_orb[i])):
if Sig_file[ii,iom].imag >0: Sig_file[ii,iom]=Sig_file[ii,iom].real+0.0j
SigMoo.append(Interpolate(ommesh_long,Sig_file,self.ommesh,1))
else:
self.Eimp.append(0.0)
self.Sigoo.append([])
SigMoo.append([])
for j in range(nspin*len(self.cor_orb[i])):
if j<len(self.cor_orb[i]):
self.Sigoo[i].append(-0.1)
else: self.Sigoo[i].append(0.1) #Break symmetry
SigMoo[i].append(zeros(len(self.ommesh)))
self.Sig=zeros((len(TB.cor_idx),len(self.ommesh)),dtype=complex)
for i,ats in enumerate(self.cor_at):
for at in ats:
for j,orbs in enumerate(self.cor_orb[i]):
for orb in orbs:
idx=TB.idx[at][orb]
self.Sig[idx,:] = copy.deepcopy(SigMoo[i][j])
if (os.path.exists('SigMoo.out')):
omtemp,self.Sig_old=Fileio.Read_complex_multilines('SigMoo.out')
else:
self.Sig_old=copy.deepcopy(self.Sig)
if nspin==2:
self.Sig_dn=zeros((len(TB.cor_idx),len(self.ommesh)),dtype=complex)
for i,ats in enumerate(self.cor_at):
for at in ats:
for j,orbs in enumerate(self.cor_orb[i]):
for orb in orbs:
idx=TB.idx[at][orb]
self.Sig_dn[idx,:] = copy.deepcopy(SigMoo[i][j+len(self.cor_orb[i])])
if (os.path.exists('SigMoo_dn.out')):
omtemp,self.Sig_dn_old=Fileio.Read_complex_multilines('SigMoo_dn.out')
else:
self.Sig_dn_old=copy.deepcopy(self.Sig_dn)
def Compute_HF(self,Nd_qmc,p,TB):
"""Compute Energy and Sigma"""
nspin=p['nspin'];U=p['U'];J=p['J'];dc_type=p['dc_type'];Uprime=p['Uprime']
self.VHF=zeros((len(self.cor_at),2*TB.max_cor_orb),dtype=float)
self.VHF_latt=zeros((len(self.cor_at),2*TB.max_cor_orb),dtype=float)
self.VHF_imp=zeros((len(self.cor_at),2*TB.max_cor_orb),dtype=float)
self.VDC=zeros(len(self.cor_at),dtype=float)
self.sig_st=[]#zeros(len(cor_at),dtype=float)
self.EHF=0.0#zeros(len(self.cor_at),dtype=float)
self.EHF_latt=0.0#zeros(len(self.cor_at),dtype=float)
self.EHF_imp=0.0#zeros(len(self.cor_at),dtype=float)
self.EDC=0.0;self.EDC_imp=0.0
#self.EHF_cor=zeros(len(self.cor_at),dtype=float)
self.SigMdc=zeros(TB.ncor_orb,dtype=float)
if nspin==2: self.SigMdc_dn=zeros(TB.ncor_orb,dtype=float)
for i,ats in enumerate(self.cor_at):
d_orb=TB.TB_orbs[ats[0]]
fi=open('UC'+str(i+1)+'.dat','r')
UC=[]
for line in fi.readlines():
UC.append(map(float,line.split()))
if len(UC)!=2*len(d_orb): print "The size of UC is not consistent with orb"; exit()
UC=array(UC)+U[i]-diag(ones(2*len(d_orb))*U[i])
if Nd_qmc==0:
OCC=array(list((self.N_latt[i][:len(d_orb)]+self.MOM[i][:len(d_orb)])/2)+list((self.N_latt[i][:len(d_orb)]-self.MOM[i][:len(d_orb)])/2))
else:
OCC=array(list((self.N_imp[i][:len(d_orb)]+self.MOM_imp[i][:len(d_orb)])/2)+list((self.N_imp[i][:len(d_orb)]-self.MOM_imp[i][:len(d_orb)])/2))
OCC_latt=array(list((self.N_latt[i][:len(d_orb)]+self.MOM[i][:len(d_orb)])/2)+list((self.N_latt[i][:len(d_orb)]-self.MOM[i][:len(d_orb)])/2))
OCC_imp=array(list((self.N_imp[i][:len(d_orb)]+self.MOM_imp[i][:len(d_orb)])/2)+list((self.N_imp[i][:len(d_orb)]-self.MOM_imp[i][:len(d_orb)])/2))
self.VHF[i,:2*len(d_orb)]=dot(UC,OCC)
self.VHF_latt[i,:2*len(d_orb)]=dot(UC,OCC_latt)
self.VHF_imp[i,:2*len(d_orb)]=dot(UC,OCC_imp)
###### Compute VDC #######
if dc_type==1:
if Nd_qmc==0:
self.VDC[i]=Uprime[i]*(self.Nd_latt[i]-0.5)-J[i]/2*(self.Nd_latt[i]-1)
else:
self.VDC[i]=Uprime[i]*(self.Nd_imp[i]-0.5)-J[i]/2*(self.Nd_imp[i]-1)
elif dc_type==2:
if Nd_qmc==0:
self.VDC[i]=(Uprime[i]-2*J[i])*(0.9*self.Nd_latt[i])-J[i]/2*(2*self.Nd_latt[i]/5)
else:
self.VDC[i]=(Uprime[i]-2*J[i])*(0.9*self.Nd_imp[i])-J[i]/2*(2*self.Nd_imp[i]/5)
else: print "dc type is wrong!"; exit()
self.sig_st.append([])
for j,orbs in enumerate(self.cor_orb[i]):
self.sig_st[i].append(0.0)
for orb in orbs:
idx=d_orb.index(orb)
#for orb2 in orbs:
# idx2=d_orb.index(orb2)
# ########### This only works for one cor_orb #############
# self.EHF_cor[i]+=0.5*(OCC[idx]*UC[idx,idx2]*OCC[idx2]+OCC[idx]*UC[idx,idx2+5]*OCC[idx2+5]+OCC[idx+5]*UC[idx+5,idx2]*OCC[idx2]+OCC[idx+5]*UC[idx+5,idx2+5]*OCC[idx2+5])
for orb2 in TB.TB_orbs[ats[0]]:
if TB.cor_idx[TB.idx[ats[0]][orb2]]==1:
idx2=d_orb.index(orb2)
self.sig_st[i][j]+=UC[idx,idx2]*OCC[idx2]+UC[idx,idx2+len(d_orb)]*OCC[idx2+len(d_orb)]
self.sig_st[i][j]/=len(orbs)
for orb in orbs:
idx=d_orb.index(orb)
if nspin==1 and Nd_qmc>1: self.VHF[i,idx]=self.Sigoo[i][j]; self.VHF[i,idx+len(d_orb)]=self.Sigoo[i][j]
if nspin==2 and Nd_qmc>1: self.VHF[i,idx]=self.Sigoo[i][j]; self.VHF[i,idx+len(d_orb)]=self.Sigoo[i][j+len(self.cor_orb[i])]
self.sig_st[i][j]-=self.VDC[i]
self.EHF+=len(ats)*0.5*dot(OCC,self.VHF[i][:2*len(d_orb)])
self.EHF_imp+=len(ats)*0.5*dot(OCC_imp,self.VHF_imp[i][:2*len(d_orb)])
self.EHF_latt+=len(ats)*0.5*dot(OCC_latt,self.VHF_latt[i][:2*len(d_orb)])
if dc_type==1:
self.EDC+=len(ats)*(Uprime[i]*self.Nd_latt[i]*(self.Nd_latt[i]-1)/2.0-J[i]*self.Nd_latt[i]*(self.Nd_latt[i]-2)/4.0)
self.EDC_imp+=len(ats)*(Uprime[i]*self.Nd_imp[i]*(self.Nd_imp[i]-1)/2.0-J[i]*self.Nd_imp[i]*(self.Nd_imp[i]-2)/4.0)
elif dc_type==2:
self.EDC+=self.Natom[i]*(Uprime[i]*self.Nd_latt[i]*(0.9*self.Nd_latt[i])/2-5*J[i]*self.Nd_latt[i]/2*(2*self.Nd_latt[i]/5))
self.EDC_imp+=self.Natom[i]*(Uprime[i]*self.Nd_imp[i]*(0.9*self.Nd_imp[i])/2-5*J[i]*self.Nd_imp[i]/2*(2*self.Nd_imp[i]/5))
else: print "This dc type is not supported!"; exit()
for at in ats:
for orb in TB.TB_orbs[at]:
idx=TB.idx[at][orb]
self.SigMdc[idx] = self.VHF[i,d_orb.index(orb)]-self.VDC[i]
if nspin==2:
for at in ats:
for orb in TB.TB_orbs[at]:
idx=TB.idx[at][orb]
self.SigMdc_dn[idx] = self.VHF[i,d_orb.index(orb)+len(d_orb)]-self.VDC[i]
if (os.path.exists('SigMdc.out')):
self.SigMdc_old=Fileio.Read_float('SigMdc.out')
else:
self.SigMdc_old=copy.deepcopy(self.SigMdc)
if nspin==2:
if (os.path.exists('SigMdc_dn.out')):
self.SigMdc_dn_old=Fileio.Read_float('SigMdc_dn.out')
else:
self.SigMdc_dn_old=copy.deepcopy(self.SigMdc_dn)
#!/usr/bin/env python
from scipy import *
import copy, Fileio, re
from scipy import interpolate
if __name__ == "__main__":
emin = 0.0
emax = 300
rom = 3000
broaden = 0.03
headerline = 2
om, Sig = Fileio.Read_complex_multilines("sig.inp", headerline)
s_oo = None
Vdc = None
fi = open("sig.inp", "r")
for i in range(headerline):
line = fi.readline()
m = re.search("#(.*)", line)
exec(m.group(1).strip())
s_oo_Vdc = array(s_oo) - array(Vdc)
ommesh = linspace(emin, emax, rom)
Sig_tot = zeros((len(Sig), rom), dtype=complex)
for i in range(len(Sig)):
SigSpline = interpolate.splrep(om, Sig[i].real, k=1, s=0)
Sig_tot[i, :] += interpolate.splev(ommesh, SigSpline)
SigSpline = interpolate.splrep(om, Sig[i].imag, k=1, s=0)
Sig_tot[i, :] += 1j * interpolate.splev(ommesh, SigSpline)